N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinoxaline-6-carboxamide

• ChemBase编号: 601904
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc2nccnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H16N6O/c23-16(11-1-2-14-15(7-11)19-4-3-18-14)20-9-12-8-13-10-17-5-6-22(13)21-12/h1-4,7-8,17H,5-6,9-10H2,(H,20,23)
• InChIKey: PMXRDVDTXQMOGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinoxaline-6-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinoxaline-6-carboxamide
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)quinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.599059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1809175
• LogD (pH = 7.4): -0.5125764
• Log P: -0.08597519
• 摩尔折射率: 95.5758 cm^3
• 极化性: 33.366894 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.05
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3